Information card for entry 7129513

Structure parameters

• Formula: C25 H19 N3 O
• Calculated formula: C25 H19 N3 O
• SMILES: O1[C@H]2[C@H]3c4c(ccc(C#N)c4)[C@@](/N=N/c4ccccc4)(C)[C@H]3[C@@H]1c1c2cccc1.O1[C@@H]2[C@@H]3c4c(ccc(C#N)c4)[C@](/N=N/c4ccccc4)(C)[C@@H]3[C@H]1c1c2cccc1
• Title of publication: Cobalt-catalyzed highly diastereoselective [3 + 2] carboannulation reactions: facile access to substituted indane derivatives
• Authors of publication: Dey, Arnab; Singh, Anurag; Volla, Chandra M. R.
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 12.2254 ± 0.0015 Å
• b: 10.4986 ± 0.0011 Å
• c: 15.5704 ± 0.0018 Å
• α: 90°
• β: 103.455 ± 0.012°
• γ: 90°
• Cell volume: 1943.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1351
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.1625
• Weighted residual factors for all reflections included in the refinement: 0.2083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No